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NCID-ZINC01576824

 MMsINC code: MMs02235296
Type: Neutral
Formula: C8H11N5
SMILES:   n1cnc2n(ncc2c1NCC)C
InChI:   InChI=1/C8H11N5/c1-3-9-7-6-4-12-13(2)8(6)11-5-10-7/h4-5H,3H2,1-2H3,(H,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.4201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.211 g/mol  logS: -1.6639  SlogP: 1.1543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216146  Sterimol/B1: 2.37494  Sterimol/B2: 2.51257  Sterimol/B3: 3.53627
  Sterimol/B4: 5.39255  Sterimol/L: 12.9468 
 
 Surface and Volume Properties
  Accessible surface: 384.504  Positive charged surface: 317.347  Negative charged surface: 61.1735  Volume: 174.375
  Hydrophobic surface: 265.189  Hydrophilic surface: 119.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.